2-chloro-N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide

C26H28ClN3O7S2 — CID 98401304

IUPAC2-chloro-N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)C2=O)cc1OC
InChIInChI=1S/C26H28ClN3O7S2/c1-36-21-9-6-17(14-22(21)37-2)15-23-25(32)30(26(33)38-23)13-10-28-24(31)19-16-18(7-8-20(19)27)39(34,35)29-11-4-3-5-12-29/h6-9,14-16H,3-5,10-13H2,1-2H3,(H,28,31)/b23-15+
InChIKeyOKNIQRSXDPRIOA-HZHRSRAPSA-N
MW594.11 g/mol
LogP4.00
Rot. Bonds9

About 2-chloro-N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide

2-chloro-N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 98401304) has the molecular formula C26H28ClN3O7S2 and a molecular weight of 594.11 g/mol. Its IUPAC name is 2-chloro-N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide
PubChem CID98401304
Molecular FormulaC26H28ClN3O7S2
Molecular Weight594.11 g/mol
Exact Mass593.11
IUPAC Name2-chloro-N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)C2=O)cc1OC
InChIInChI=1S/C26H28ClN3O7S2/c1-36-21-9-6-17(14-22(21)37-2)15-23-25(32)30(26(33)38-23)13-10-28-24(31)19-16-18(7-8-20(19)27)39(34,35)29-11-4-3-5-12-29/h6-9,14-16H,3-5,10-13H2,1-2H3,(H,28,31)/b23-15+
InChIKeyOKNIQRSXDPRIOA-HZHRSRAPSA-N
XLogP4.00
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.11
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 2-chloro-N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 4858650
N-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 4844563
N-[2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyrrolidin-1-ium-1-ylacetamide
CID 8901522
N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 6149358
2-chloro-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 7945008
(E)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 6533861
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 1346406
2-(2,4-dichlorophenoxy)-N-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 3986239
N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methoxyphenyl)acetamide
CID 6180361
5-(azepan-1-ylsulfonyl)-2-chloro-N-(3,4-dimethoxyphenyl)benzamide
CID 46387461
2-chloro-N-(3,4-dimethoxyphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26364818
N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 6389065

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide (CID 98401304) is 2-chloro-N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide is COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)C2=O)cc1OC.
What is the InChIKey of 2-chloro-N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is OKNIQRSXDPRIOA-HZHRSRAPSA-N. The full InChI is InChI=1S/C26H28ClN3O7S2/c1-36-21-9-6-17(14-22(21)37-2)15-23-25(32)30(26(33)38-23)13-10-28-24(31)19-16-18(7-8-20(19)27)39(34,35)29-11-4-3-5-12-29/h6-9,14-16H,3-5,10-13H2,1-2H3,(H,28,31)/b23-15+.
What are the key properties of 2-chloro-N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide?
2-chloro-N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 594.11 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 98401304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).